1-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone

C19H24FN5O — CID 138379799

IUPAC1-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
SMILESCN(CC(=O)N1CCCN(c2ncccc2F)CC1)Cc1ccncc1
InChIInChI=1S/C19H24FN5O/c1-23(14-16-5-8-21-9-6-16)15-18(26)24-10-3-11-25(13-12-24)19-17(20)4-2-7-22-19/h2,4-9H,3,10-15H2,1H3
InChIKeyWFLKUOIQQFISMW-UHFFFAOYSA-N
MW357.43 g/mol
LogP1.79
Rot. Bonds5

About 1-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone

1-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone (PubChem CID 138379799) has the molecular formula C19H24FN5O and a molecular weight of 357.43 g/mol. Its IUPAC name is 1-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone.

Molecular Properties

Compound Name1-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
PubChem CID138379799
Molecular FormulaC19H24FN5O
Molecular Weight357.43 g/mol
Exact Mass357.20
IUPAC Name1-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
SMILESCN(CC(=O)N1CCCN(c2ncccc2F)CC1)Cc1ccncc1
InChIInChI=1S/C19H24FN5O/c1-23(14-16-5-8-21-9-6-16)15-18(26)24-10-3-11-25(13-12-24)19-17(20)4-2-7-22-19/h2,4-9H,3,10-15H2,1H3
InChIKeyWFLKUOIQQFISMW-UHFFFAOYSA-N
XLogP1.79
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
The IUPAC name of 1-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone (CID 138379799) is 1-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone.
What is the SMILES notation for 1-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
The canonical SMILES for 1-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone is CN(CC(=O)N1CCCN(c2ncccc2F)CC1)Cc1ccncc1.
What is the InChIKey of 1-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
The InChIKey is WFLKUOIQQFISMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O/c1-23(14-16-5-8-21-9-6-16)15-18(26)24-10-3-11-25(13-12-24)19-17(20)4-2-7-22-19/h2,4-9H,3,10-15H2,1H3.
What are the key properties of 1-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
1-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone has a molecular weight of 357.43 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone is sourced from PubChem (CID 138379799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).